4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one

C11H21N3O — CID 103994955

IUPAC4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C(C)(C)C)c(=O)c1N
InChIInChI=1S/C11H21N3O/c1-7(2)6-8-9(12)10(15)14(13-8)11(3,4)5/h7,13H,6,12H2,1-5H3
InChIKeyRLKYMIBFUXWRIB-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.71
Rot. Bonds2

About 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one

4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 103994955) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID103994955
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C(C)(C)C)c(=O)c1N
InChIInChI=1S/C11H21N3O/c1-7(2)6-8-9(12)10(15)14(13-8)11(3,4)5/h7,13H,6,12H2,1-5H3
InChIKeyRLKYMIBFUXWRIB-UHFFFAOYSA-N
XLogP1.71
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one (CID 103994955) is 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cc1[nH]n(C(C)(C)C)c(=O)c1N.
What is the InChIKey of 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is RLKYMIBFUXWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-7(2)6-8-9(12)10(15)14(13-8)11(3,4)5/h7,13H,6,12H2,1-5H3.
What are the key properties of 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one?
4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 211.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-5-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 103994955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).